Doping and vacancy effects of graphyne on SO2 adsorption

The adsorption of sulfur dioxide (SO2) on pristine and modified graphyne (including boron- or nitrogen doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO2 adsorption was obviously affected by modification of graphyne. SO2 weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO2 adsorption. The strongly chemisorbed SO2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes. (C) 2017 Elsevier Inc. All rights reserved.